Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity screening
Oliver A. Dicks, Kateryna Foyevtsova, Ilya Elfimov, Rohit P. Prasankumar, George Sawatzky
DOI 10.1103/PhysRevB.110.184517 · Physical Review B
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Abstract
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density functional theory calculated electronic band structures of phonon modes corresponding to atomic displacements for various materials. We have applied this method to well-known conventional superconductors including MgB2, H3S and other hydrides as examples.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure not reported | unknown |
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